(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

C26H32F3NO4 — CID 23379320

IUPAC(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCC(C)COc2ccc(/C(=N/OC)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C26H32F3NO4/c1-6-7-13-32-23-15-19(3)24(20(4)16-23)33-14-12-18(2)17-34-22-10-8-21(9-11-22)25(30-31-5)26(27,28)29/h6-11,15-16,18H,12-14,17H2,1-5H3/b7-6+,30-25-
InChIKeyJZKRKZHJILODRN-LIDOOIHFSA-N
MW479.54 g/mol
LogP6.66
Rot. Bonds12

About (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 23379320) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
PubChem CID23379320
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCC(C)COc2ccc(/C(=N/OC)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C26H32F3NO4/c1-6-7-13-32-23-15-19(3)24(20(4)16-23)33-14-12-18(2)17-34-22-10-8-21(9-11-22)25(30-31-5)26(27,28)29/h6-11,15-16,18H,12-14,17H2,1-5H3/b7-6+,30-25-
InChIKeyJZKRKZHJILODRN-LIDOOIHFSA-N
XLogP6.66
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-3-methylbutoxy]phenyl]-N-methoxyethanimine
CID 158653347
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-2-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379308
(Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962609
1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159806082
(Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379442
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379309
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159411263
(Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379465
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 91200593
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-fluorophenyl]-2,2,2-trifluoro-N-methoxyethanimine;ethane
CID 91409659
(Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379434
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 23379320) is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCC(C)COc2ccc(/C(=N/OC)C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
The InChIKey is JZKRKZHJILODRN-LIDOOIHFSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-6-7-13-32-23-15-19(3)24(20(4)16-23)33-14-12-18(2)17-34-22-10-8-21(9-11-22)25(30-31-5)26(27,28)29/h6-11,15-16,18H,12-14,17H2,1-5H3/b7-6+,30-25-.
What are the key properties of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 479.54 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 23379320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).